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MMsINC code: MMs03922799

Type: Ionized
Formula: C₁₁H₂₀N₃O₅S-

SMILES:

S(CCC(N)C(=O)NC(C(=O)NC(C(=O)[O-])CO)C)C

InChI:

InChI=1/C11H21N3O5S/c1-6(9(16)14-8(5-15)11(18)19)13-10(17)7(12)3-4-20-2/h6-8,15H,3-5,12H2,1-2H3,(H,13,17)(H,14,16)(H,18,19)/p-1/t6-,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3659 kcal/mol

Physical Properties
Molecular Weight: 306.363 g/mol	logS: -1.20165	SlogP: -3.2015	Reactive groups: 0

Topological Properties
Globularity: 0.0405718	Sterimol/B1: 2.30685	Sterimol/B2: 2.70307	Sterimol/B3: 3.61418
Sterimol/B4: 7.07488	Sterimol/L: 17.4185

Surface and Volume Properties
Accessible surface: 562.39	Positive charged surface: 336.418	Negative charged surface: 225.972	Volume: 277.5
Hydrophobic surface: 272.249	Hydrophilic surface: 290.141

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03922798
SIAL-ZINC04556860